2-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 338766
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25-14-17-10-6-5-9-16(17)13-18(25)20(26)22-12-11-19-23-21(27-24-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,26)
• InChIKey: WZOXCYCUTLLYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.18327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9123613
• LogD (pH = 7.4): 3.2161767
• Log P: 3.3384166
• 摩尔折射率: 114.9995 cm^3
• 极化性: 40.201942 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5